N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide

C21H25N3O4S — CID 8770908

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C21H25N3O4S/c1-3-24(21(29)22-13-15-4-7-17(26-2)8-5-15)14-20(25)23-16-6-9-18-19(12-16)28-11-10-27-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,29)(H,23,25)
InChIKeyZGWODRFQBFNXKM-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.80
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide (PubChem CID 8770908) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide
PubChem CID8770908
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C21H25N3O4S/c1-3-24(21(29)22-13-15-4-7-17(26-2)8-5-15)14-20(25)23-16-6-9-18-19(12-16)28-11-10-27-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,29)(H,23,25)
InChIKeyZGWODRFQBFNXKM-UHFFFAOYSA-N
XLogP2.80
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113163169
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934
2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8770907
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 17375546
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)acetamide
CID 31379973
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride
CID 119267292
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
2-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 113164923
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 25354189
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide (CID 8770908) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=S)NCc1ccc(OC)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide?
The InChIKey is ZGWODRFQBFNXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-3-24(21(29)22-13-15-4-7-17(26-2)8-5-15)14-20(25)23-16-6-9-18-19(12-16)28-11-10-27-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,29)(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide has a molecular weight of 415.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide is sourced from PubChem (CID 8770908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).